flusilazole_CONF28_octanol

Title:	flusilazole_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209111
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF28_octanol
Si	0.416632	0.669342	0.782351
F	5.899409	-1.425207	-0.426673
F	-3.980869	-3.107911	-0.699313
N	-1.332995	2.404048	-0.495375
N	-1.971512	1.861389	-1.529640
N	-3.429744	2.852476	-0.152012
C	0.090566	2.208862	-0.311910
C	2.124630	0.009386	0.379189
C	-0.906047	-0.588278	0.367795
C	0.293147	1.186017	2.580106
C	2.457564	-1.325442	0.625385
C	-0.826346	-1.375720	-0.783222
C	3.117376	0.841436	-0.144265
C	-2.059196	-0.688679	1.148013
C	3.725971	-1.820071	0.358836
C	-1.852209	-2.233086	-1.149506
C	4.393496	0.370515	-0.418317
C	-3.103691	-1.532786	0.798246
C	-2.211403	2.984328	0.323457
C	4.671139	-0.957292	-0.161118
C	-2.977554	-2.288379	-0.349545
C	-3.224690	2.157869	-1.284736
H	0.511128	3.111935	0.133934
H	0.535266	2.108031	-1.301805
H	1.071076	1.913660	2.820369
H	-0.665382	1.648154	2.824676
H	0.425409	0.334141	3.250100
H	1.719099	-2.007734	1.030506
H	0.050668	-1.328986	-1.418826
H	2.910714	1.885128	-0.351171
H	-2.164959	-0.100903	2.051953
H	3.972515	-2.856782	0.549257
H	-1.780779	-2.841886	-2.041733
H	5.153929	1.023619	-0.826632
H	-3.995831	-1.599995	1.407407
H	-1.923142	3.493280	1.230278
H	-4.018483	1.864957	-1.954491

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C7	1.916728
Si1	C8	1.874924
Si1	C10	1.874600
Si1	C9	1.871615
F2	C20	1.340937
F3	C21	1.341869
N4	C7	1.448545
N4	C19	1.333721
N4	N5	1.331122
N5	C22	1.310852
N6	C22	1.344466
N6	C19	1.314462
C7	H23	1.091417
C7	H24	1.089870
C8	C11	1.397578
C8	C13	1.397088
C9	C12	1.396874
C9	C14	1.395913
C10	H25	1.091954
C10	H26	1.091862
C10	H27	1.091823
C11	C15	1.387286
C11	H28	1.083963
C12	C16	1.386231
C12	H29	1.084126
C13	C17	1.387571
C13	H30	1.083888
C14	C18	1.387740
C14	H31	1.083408
C15	C20	1.381334
C15	H32	1.082503
C16	C21	1.381809
C16	H33	1.082501
C17	C20	1.380691
C17	H34	1.082370
C18	C21	1.379948
C18	H35	1.082362
C19	H36	1.079097
C22	H37	1.079109

Solvation input


CPCM Dielectric	-0.02724897Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.30070473	Eh
Nuclear Repulsion	1874.55156698	Eh
Electronic Energy	-3146.85227170	Eh
One Electron Energy	-5467.30195648	Eh
Two Electron Energy	2320.44968477	Eh
Potential Energy	-2539.97969386	Eh
Kinetic Energy	1267.67898913	Eh
Virial Ratio	2.00364581
Dispersion correction	-0.018979622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15753	1.70848	1.55096
y	10.34303	-9.73729	0.60574
z	7.88208	-6.83275	1.04933
μ [Debye]			5.00255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30070473	Eh
Final Single Point Energy	-1272.31968435
CPCM Dielectric	-0.02724897	Eh
Nuclear Repulsion	1874.55156698	Eh
Dispersion correction	-0.018979622	Eh

Report data

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